N-[[3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-methylphenyl]methyl]cyclopropanamine

C16H22N2O2S — CID 114413951

IUPACN-[[3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-methylphenyl]methyl]cyclopropanamine
SMILESCc1ccc(CNC2CC2)cc1S(=O)(=O)N1CC=CCC1
InChIInChI=1S/C16H22N2O2S/c1-13-5-6-14(12-17-15-7-8-15)11-16(13)21(19,20)18-9-3-2-4-10-18/h2-3,5-6,11,15,17H,4,7-10,12H2,1H3
InChIKeyCJNYNXZDKUQPMB-UHFFFAOYSA-N
MW306.43 g/mol
LogP2.20
Rot. Bonds5

About N-[[3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-methylphenyl]methyl]cyclopropanamine

N-[[3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-methylphenyl]methyl]cyclopropanamine (PubChem CID 114413951) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is N-[[3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-methylphenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-methylphenyl]methyl]cyclopropanamine
PubChem CID114413951
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC NameN-[[3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-methylphenyl]methyl]cyclopropanamine
SMILESCc1ccc(CNC2CC2)cc1S(=O)(=O)N1CC=CCC1
InChIInChI=1S/C16H22N2O2S/c1-13-5-6-14(12-17-15-7-8-15)11-16(13)21(19,20)18-9-3-2-4-10-18/h2-3,5-6,11,15,17H,4,7-10,12H2,1H3
InChIKeyCJNYNXZDKUQPMB-UHFFFAOYSA-N
XLogP2.20
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-methylphenyl]-N-methylmethanamine
CID 114413890
N-[[4-bromo-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]methyl]cyclopropanamine
CID 114414008
N-[[3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-methylphenyl]methyl]ethanamine
CID 114414026
5-[(cyclopropylamino)methyl]-2-methyl-N-pentan-2-ylbenzenesulfonamide
CID 106046633
5-[(cyclopropylamino)methyl]-N',N',2-trimethylbenzenesulfonohydrazide
CID 106074932
5-[(cyclopropylamino)methyl]-N-[2-(dimethylamino)ethyl]-2-methylbenzenesulfonamide
CID 106032651
N-[[3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-methoxyphenyl]methyl]ethanamine
CID 114414047
N-(cyclobutylmethyl)-5-[(cyclopropylamino)methyl]-2-methylbenzenesulfonamide
CID 106024888
N-[[4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-3-fluorophenyl]methyl]propan-2-amine
CID 114414036
N-[(3-chloro-4-methylphenyl)methyl]-1-methylsulfonylpiperidin-4-amine
CID 106816263
N-[2-[5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)thiophen-2-yl]ethyl]cyclopropanamine
CID 114414087
N-[[4-(3,4-dimethylpyrrolidin-1-yl)sulfonylphenyl]methyl]cyclopropanamine
CID 79178519

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-methylphenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-methylphenyl]methyl]cyclopropanamine (CID 114413951) is N-[[3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-methylphenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-methylphenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-methylphenyl]methyl]cyclopropanamine is Cc1ccc(CNC2CC2)cc1S(=O)(=O)N1CC=CCC1.
What is the InChIKey of N-[[3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-methylphenyl]methyl]cyclopropanamine?
The InChIKey is CJNYNXZDKUQPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-13-5-6-14(12-17-15-7-8-15)11-16(13)21(19,20)18-9-3-2-4-10-18/h2-3,5-6,11,15,17H,4,7-10,12H2,1H3.
What are the key properties of N-[[3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-methylphenyl]methyl]cyclopropanamine?
N-[[3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-methylphenyl]methyl]cyclopropanamine has a molecular weight of 306.43 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-methylphenyl]methyl]cyclopropanamine is sourced from PubChem (CID 114413951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).